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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-800.198570
Energy at 298.15K	-800.198832
Nuclear repulsion energy	65.937417

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.087
Cl2	0.000	0.000	0.959

	P1	Cl2
P1		2.0465
Cl2	2.0465

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.233	0.161		0.150
2	Cl	-0.233	-0.161		-0.150

All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: HF/6-31+G**

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-800.128355
Energy at 298.15K	-800.128631
Nuclear repulsion energy	66.688942

<r²>	49.567
(<r²>)^1/2	7.040

	P1	Cl2
P1		2.0234
Cl2	2.0234

<r²>	49.062
(<r²>)^1/2	7.004

All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: HF/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)